N-cyclopentyl-N-{[3-(2,3-dihydro-1H-inden-2-yloxy)phenyl]methyl}-3-(3,5-dimethyl-1H-pyrazol-1-yl)propanamide

• ChemBase ID: 479467
• Molecular Formular: C29H35N3O2
• Molecular Mass: 457.6071
• Monoisotopic Mass: 457.27292738
• SMILES: n1(nc(cc1C)C)CCC(=O)N(Cc1cc(OC2Cc3c(C2)cccc3)ccc1)C1CCCC1
• Canonical SMILES: O=C(N(C1CCCC1)Cc1cccc(c1)OC1Cc2c(C1)cccc2)CCn1nc(cc1C)C
• InChI: InChI=1S/C29H35N3O2/c1-21-16-22(2)32(30-21)15-14-29(33)31(26-11-5-6-12-26)20-23-8-7-13-27(17-23)34-28-18-24-9-3-4-10-25(24)19-28/h3-4,7-10,13,16-17,26,28H,5-6,11-12,14-15,18-20H2,1-2H3
• InChIKey: QJYSHQAFTKIZAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopentyl-N-{[3-(2,3-dihydro-1H-inden-2-yloxy)phenyl]methyl}-3-(3,5-dimethyl-1H-pyrazol-1-yl)propanamide
• IUPAC Traditional name: N-cyclopentyl-N-{[3-(2,3-dihydro-1H-inden-2-yloxy)phenyl]methyl}-3-(3,5-dimethylpyrazol-1-yl)propanamide
• Synonyms: N-cyclopentyl-N-[3-(2,3-dihydro-1H-inden-2-yloxy)benzyl]-3-(3,5-dimethyl-1H-pyrazol-1-yl)propanamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.1187057
• LogD (pH = 7.4): 5.1216984
• Log P: 5.1217365
• Molar Refractivity: 146.9386 cm^3
• Polarizability: 52.221783 Å^3
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 5.46
• LOG S: -8.56
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 8